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Compound Detail

CHEMBL3785432

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CCCS(=O)(=O)c1nc(NC2CC2)cc(-c2ccc3c(ccn3C3CC(C)(C)NC(C)(C)C3)c2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3785432
Phase Preclinical
Structure Type MOL
InChI Key XVECNLUKQDKOST-UHFFFAOYSA-N
3
Targets
13
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

495.7
MW (Da)
5.34
ALogP
7
HBA
2
HBD
88.9
PSA (Ų)
0.43
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug Chemical Probe

Extended Properties

Molecular Formula C27H37N5O2S
MW 495.69
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.01

Activity Summary

IC50 8 meas. best 7.71
Kd 4 meas. best 7.1
EC50 1 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Chromatin remodeling regulator CECR2
CHEMBL3108639
 IC50 7.71 7.2867 19.3 6
Chromatin remodeling regulator CECR2
CHEMBL3108639
 Kd 7.1 7.1 79.4 4
Chromatin remodeling regulator CECR2
CHEMBL3108639
 EC50 7.0 7.0 100.0 1
Nucleosome-remodeling factor subunit BPTF
CHEMBL3085621
 IC50 5.83 5.83 1461.0 1
Peregrin
CHEMBL3132741
 IC50 5.36 5.36 4400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Chromatin remodeling regulator CECR2 IC50 = 19.3 nM 7.71 Alphascreen assay. Binding to CECR2A (domain start/stop: P420-H538) by alphascre... 29170712
Chromatin remodeling regulator CECR2 IC50 = 37.5 nM 7.43 Alphascreen assay. Binding to CECR2A (domain start/stop: P420-D543) by alphascre... 29170712
Chromatin remodeling regulator CECR2 IC50 = 47.0 nM 7.33 Binding affinity to CERC2 (unknown origin) by alphascreen assay 26572217
Chromatin remodeling regulator CECR2 IC50 = 47.0 nM 7.33 Binding affinity to CECR2 (unknown origin) by Alphascreen assay 29170712
Chromatin remodeling regulator CECR2 IC50 = 47.0 nM 7.33 Selectivity interaction (AlphaScreen) EUB0000201c CECR2 -
Chromatin remodeling regulator CECR2 Kd = 80.0 nM 7.1 Binding affinity to CERC2 (unknown origin) by isothermal titration calorimetric ... 26572217
Chromatin remodeling regulator CECR2 Kd = 80.0 nM 7.1 Binding affinity to CECR2 (unknown origin) by isothermal titration calorimetry 29170712
Chromatin remodeling regulator CECR2 Kd = 79.43 nM 7.1 Binding affinity to CECR2 (unknown origin) by ITC analysis 32321240
Chromatin remodeling regulator CECR2 Kd = 80.0 nM 7.1 Affinity Biochemical interaction (Isothermal titration calorimetry (ITC)) EUB000... -
Chromatin remodeling regulator CECR2 EC50 = 100.0 nM 7.0 Selectivity interaction (Cellular FRAP assay) EUB0000201c CECR2 -
Chromatin remodeling regulator CECR2 IC50 = 255.0 nM 6.59 Affinity On-target Cellular interaction (NanoBRET assay (dose-dependent displace... -
Nucleosome-remodeling factor subunit BPTF IC50 = 1461.0 nM 5.83 Alphascreen assay. Binding to FALZA (domain start/stop: S2791-H2911) by alphascr... 29170712
Peregrin IC50 = 4400.0 nM 5.36 Alphascreen assay. Binding to BRPF1B (domain start/stop: M626-G740) by alphascre... 29170712

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4689842 U2OS 345
- 10.6019/CHEMBL4689842 HEK-293T 345
- 10.6019/CHEMBL4689842 Fibroblast 344
- 10.6019/CHEMBL5674860 Colon cancer organoid 24
- 10.6019/CHEMBL5724558 Colon cancer organoid 12
- 10.6019/CHEMBL5608141 Colon cancer organoid 12
- 10.1158/2159-8290.CD-23-0050 Colon cancer organoid 10
29170712 10.1039/c6md00373g Protein polybromo-1 7
29170712 10.1039/C6MD00373G Chromatin remodeling regulator CECR2 5
- 10.6019/CHEMBL5212743 Chromatin remodeling regulator CECR2 4
29170712 10.1039/c6md00373g Peregrin 3
29170712 10.1039/c6md00373g Nucleosome-remodeling factor subunit BPTF 2
29170712 10.1039/c6md00373g Transcription intermediary factor 1-alpha 2
29170712 10.1039/c6md00373g Bromodomain-containing protein 2 2
29170712 10.1039/c6md00373g Bromodomain-containing protein 3 2
29170712 10.1039/c6md00373g Bromodomain-containing protein 4 2
29170712 10.1039/c6md00373g Transcription initiation factor TFIID subunit 1-like 2
29170712 10.1039/c6md00373g Bromodomain testis-specific protein 2
29170712 10.1039/c6md00373g Transcription initiation factor TFIID subunit 1 2
26572217 10.1021/acs.jmedchem.5b01514 Chromatin remodeling regulator CECR2 2

Data from ChEMBL 36 via Core Engine